ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate

C13H12Cl2FNO4 — CID 173133458

IUPACethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate
SMILESCCOC(=O)C=COCCC(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H12Cl2FNO4/c1-2-21-11(19)4-6-20-5-3-10(18)8-7-9(16)13(15)17-12(8)14/h4,6-7H,2-3,5H2,1H3
InChIKeyXVUPQLDVGLEOPQ-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.19
Rot. Bonds7

About ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate

ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate (PubChem CID 173133458) has the molecular formula C13H12Cl2FNO4 and a molecular weight of 336.15 g/mol. Its IUPAC name is ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate
PubChem CID173133458
Molecular FormulaC13H12Cl2FNO4
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Nameethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate
SMILESCCOC(=O)C=COCCC(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H12Cl2FNO4/c1-2-21-11(19)4-6-20-5-3-10(18)8-7-9(16)13(15)17-12(8)14/h4,6-7H,2-3,5H2,1H3
InChIKeyXVUPQLDVGLEOPQ-UHFFFAOYSA-N
XLogP3.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate with MolForge

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Related Compounds

N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide
CID 95571150
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(1,3,4-thiadiazol-2-yliminomethyl)propanoate
CID 54554024
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate
CID 149163245
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate
CID 82579909
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
CID 5383982
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 173292147
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665
2-amino-6-chloro-5-fluoropyridine-3-carboxylic acid
CID 165124028
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
CID 135432260

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate?
The IUPAC name of ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate (CID 173133458) is ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate is CCOC(=O)C=COCCC(=O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate?
The InChIKey is XVUPQLDVGLEOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNO4/c1-2-21-11(19)4-6-20-5-3-10(18)8-7-9(16)13(15)17-12(8)14/h4,6-7H,2-3,5H2,1H3.
What are the key properties of ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate?
ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate has a molecular weight of 336.15 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropoxy]prop-2-enoate is sourced from PubChem (CID 173133458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).